%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:29 %FLAG TITLE %FORMAT(20a4) pyrene %FLAG POINTERS %FORMAT(10I8) 26 2 10 19 20 28 44 48 0 0 146 1 19 28 48 2 2 2 2 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.32152102E+00 -2.07551997E+00 -6.06802590E-01 -2.08645335E+00 -2.08645335E+00 -6.06802590E-01 -2.07551997E+00 -2.31969879E+00 -2.07551997E+00 -6.06802590E-01 -2.80623420E-01 -2.80623420E-01 -6.06802590E-01 -2.07551997E+00 -2.08645335E+00 -2.08645335E+00 2.42356590E+00 2.43449928E+00 2.42356590E+00 2.42356590E+00 2.43449928E+00 2.42356590E+00 2.43449928E+00 2.43449928E+00 2.42356590E+00 2.42356590E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 11 13 9 9 12 9 7 9 9 9 8 7 6 4 3 2 1 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 7.62451550E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.04660679E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 48 2 3 51 2 9 54 2 12 57 2 18 60 2 21 63 2 24 66 2 39 69 2 42 72 2 45 75 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 39 1 0 3 1 3 6 1 6 33 1 6 9 1 9 12 1 12 15 1 15 30 1 15 18 1 18 21 1 21 24 1 24 27 1 27 45 1 27 30 1 30 33 1 33 36 1 36 39 1 36 42 1 42 45 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 39 69 2 0 3 51 2 3 0 48 2 6 3 51 2 6 9 54 2 9 12 57 2 12 9 54 2 15 12 57 2 15 18 60 2 18 21 63 2 21 18 60 2 21 24 66 2 24 21 63 2 27 24 66 2 27 45 75 2 36 39 69 2 36 42 72 2 39 0 48 2 42 45 75 2 45 42 72 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 39 36 1 0 3 6 1 3 0 39 1 3 6 33 1 3 6 9 1 6 33 30 1 6 33 36 1 6 9 12 1 9 6 33 1 9 12 15 1 12 15 30 1 12 15 18 1 15 30 27 1 15 30 33 1 15 18 21 1 18 15 30 1 18 21 24 1 21 24 27 1 24 27 45 1 24 27 30 1 27 45 42 1 27 30 33 1 30 27 45 1 30 33 36 1 33 36 39 1 33 36 42 1 36 42 45 1 39 36 42 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 39 69 1 3 6 9 54 1 48 0 3 6 1 6 9 12 57 1 9 6 3 51 1 12 15 18 60 1 15 12 9 54 1 15 18 21 63 1 18 15 12 57 1 18 21 24 66 1 24 21 18 60 1 24 27 45 75 1 27 24 21 63 1 27 45 42 72 1 30 15 12 57 1 30 15 18 60 1 30 27 24 66 1 30 27 45 75 1 33 6 3 51 1 33 6 9 54 1 33 36 39 69 1 33 36 42 72 1 48 0 39 36 1 36 42 45 75 1 39 0 3 51 1 39 36 42 72 1 42 36 39 69 1 45 27 24 66 1 48 0 39 69 1 48 0 3 51 1 54 9 12 57 1 60 18 21 63 1 63 21 24 66 1 72 42 45 75 1 48 0 -39 -3 2 0 6 -3 -51 2 6 12 -9 -54 2 9 15 -12 -57 2 15 21 -18 -60 2 18 24 -21 -63 2 21 27 -24 -66 2 0 36 -39 -69 2 36 45 -42 -72 2 27 42 -45 -75 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 39 36 33 1 0 39 36 42 1 0 3 -6 33 1 0 3 6 9 1 3 0 39 36 1 3 6 33 30 1 3 6 -33 36 1 3 6 9 12 1 39 0 3 6 1 6 33 30 15 1 6 33 30 27 1 6 33 -36 39 1 6 33 36 42 1 6 9 -12 15 1 9 6 33 30 1 9 6 33 36 1 9 12 -15 30 1 9 12 15 18 1 12 9 6 33 1 12 15 30 27 1 12 15 -30 33 1 12 15 18 21 1 15 30 27 24 1 15 30 27 45 1 15 30 33 36 1 15 18 -21 24 1 18 15 30 27 1 18 15 30 33 1 18 21 -24 27 1 21 18 15 30 1 21 24 27 45 1 21 24 -27 30 1 24 27 45 42 1 24 27 30 33 1 27 45 42 36 1 27 30 -33 36 1 30 27 45 42 1 30 33 36 39 1 30 33 -36 42 1 33 30 27 45 1 33 36 -42 45 1 39 36 42 45 1 3 9 -6 -33 2 12 18 -15 -30 2 24 30 -27 -45 2 15 27 -30 -33 2 6 30 -33 -36 2 33 39 -36 -42 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 12 13 14 15 17 18 24 3 4 5 11 12 13 14 17 18 19 24 4 5 6 10 11 12 13 14 15 17 18 19 20 5 6 7 11 12 13 18 19 20 6 7 8 10 11 12 19 20 21 7 8 9 10 11 12 13 16 19 20 21 22 8 9 10 11 12 20 21 22 23 9 10 11 16 21 22 23 10 11 12 15 16 21 22 23 26 11 12 13 15 16 22 23 25 26 12 13 14 15 16 20 21 23 26 13 14 15 16 18 19 24 25 14 15 16 17 24 25 26 15 16 17 18 24 25 16 24 25 26 23 25 26 18 24 0 20 0 22 23 0 0 26 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca ca ha ha ha ha ha ha ha ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0